60190253 -OEChem-04192414463D 65 69 0 1 0 0 0 0 0999 V2000 3.7329 -1.8141 0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 2.1195 1.6128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 -3.8601 1.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 3.4489 -0.8455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 -2.5201 0.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -0.0127 0.6092 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 2.6376 -0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 -0.8726 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 -1.6655 1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -1.9651 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 -0.7926 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 0.5343 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 1.4242 0.4182 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4777 1.5219 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 1.0341 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3701 -0.5829 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 -0.6397 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 0.1926 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5368 0.1514 -2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6849 -0.5551 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5566 2.3688 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5035 2.2765 1.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1106 -3.5139 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 0.5156 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3941 3.9011 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1015 -4.1699 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6185 3.2044 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1223 1.3415 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9068 2.6661 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 -5.2568 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2387 -5.9141 -2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6806 4.7967 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 -1.1376 2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -2.2166 2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 -2.6542 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 -1.6253 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4923 -0.2817 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 -1.7930 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 1.7659 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 -1.4940 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5294 1.2344 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0225 -0.2861 -2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2666 -1.4686 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7784 0.0534 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 0.4789 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 1.1010 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 1.9707 2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 3.3388 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2513 -0.5149 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 4.5767 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 3.7598 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1483 4.3146 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -4.5967 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 -3.4056 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 4.2264 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1307 0.9348 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 2.6651 2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 -6.0299 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 -4.8387 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 -6.3811 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0112 -6.6894 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 -5.1790 -2.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6355 5.2726 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0591 4.8467 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2511 5.3607 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 22 1 0 0 0 0 2 57 1 0 0 0 0 3 23 2 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 39 1 0 0 0 0 15 21 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 27 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 24 28 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 M END > 60190253 > 1 > 1 32 24 29 33 9 27 26 6 17 16 13 35 19 4 7 20 34 22 30 28 18 11 8 31 5 21 15 3 25 10 23 14 2 12 > 38 1 -0.57 10 0.22 11 0.3 12 -0.16 13 0.48 14 -0.33 16 -0.19 17 0.57 18 0.16 19 -0.2 2 -0.68 20 -0.2 21 -0.15 22 0.28 23 0.57 24 -0.15 25 0.26 26 0.06 27 -0.15 28 -0.15 29 0.08 3 -0.57 32 0.28 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 49 0.15 5 -0.51 55 0.15 56 0.15 57 0.4 6 -0.66 7 0.05 8 0.16 9 0.22 > 9.8 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 7 cation 4 5 8 9 10 rings 5 7 12 14 15 21 rings 6 15 21 24 27 28 29 rings 6 6 8 11 12 13 14 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03966E2D00000001 > 84.2733 > 56.006 > 10906281 52 17900549973686224121 11578080 2 17702101576292782016 12788726 201 18186804724488942586 13540713 4 18129939104904093608 13690498 29 18267884941568184350 13757389 114 18262249845095453477 13911987 19 18189617133841802893 13944108 23 17397539810216042452 14040221 310 18271524304002818718 14114206 34 17677327363084571899 14114211 80 18196664990448506353 14556957 393 17826539909169102894 14790565 3 18119252761645615504 15081414 286 17398676091727946995 15444296 8 18198350743436981943 15484559 13 17981592789382572751 15775530 1 18270107041640443168 15927050 60 18337373973137397010 17539 30 18338519745567819270 19591789 44 18336541599943266209 19958102 18 18051710845489469590 20775438 99 17984387902305968646 21344244 181 18055363430931740630 22182313 1 18199465644480659168 23559900 14 18411421722398946712 24771750 20 17904489502209665751 255183 451 17694229167575743415 3103668 31 18336258055357152903 38695281 34 18118126874865644493 4058900 60 17901394394125846081 4461854 278 18338816550501271179 5171179 24 18125728026619291984 59025328 239 17410192333235563687 613672 6 17687738758952660530 6898599 12 18261689116209628484 70251023 43 17979359981846341354 9658208 31 18411129221539307840 > 620.12 11.03 7.58 1.64 16.45 7.56 0.07 -2.06 6.85 -15.77 3.66 0.78 0.92 1.17 > 1331.789 > 344.5 > 2 5 10 $$$$